3-[(1S)-1-methoxydodec-11-enyl]-5-methylidenefuran-2-one

C18H28O3 — CID 162989275

IUPAC3-[(1S)-1-methoxydodec-11-enyl]-5-methylidenefuran-2-one
SMILESC=CCCCCCCCCC[C@H](OC)C1=CC(=C)OC1=O
InChIInChI=1S/C18H28O3/c1-4-5-6-7-8-9-10-11-12-13-17(20-3)16-14-15(2)21-18(16)19/h4,14,17H,1-2,5-13H2,3H3/t17-/m0/s1
InChIKeyXIILEOHFUKMEBS-KRWDZBQOSA-N
MW292.42 g/mol
LogP4.70
Rot. Bonds12

About 3-[(1S)-1-methoxydodec-11-enyl]-5-methylidenefuran-2-one

3-[(1S)-1-methoxydodec-11-enyl]-5-methylidenefuran-2-one (PubChem CID 162989275) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 3-[(1S)-1-methoxydodec-11-enyl]-5-methylidenefuran-2-one.

Molecular Properties

Compound Name3-[(1S)-1-methoxydodec-11-enyl]-5-methylidenefuran-2-one
PubChem CID162989275
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name3-[(1S)-1-methoxydodec-11-enyl]-5-methylidenefuran-2-one
SMILESC=CCCCCCCCCC[C@H](OC)C1=CC(=C)OC1=O
InChIInChI=1S/C18H28O3/c1-4-5-6-7-8-9-10-11-12-13-17(20-3)16-14-15(2)21-18(16)19/h4,14,17H,1-2,5-13H2,3H3/t17-/m0/s1
InChIKeyXIILEOHFUKMEBS-KRWDZBQOSA-N
XLogP4.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-methoxydodec-11-enyl]-5-methylidenefuran-2-one?
The IUPAC name of 3-[(1S)-1-methoxydodec-11-enyl]-5-methylidenefuran-2-one (CID 162989275) is 3-[(1S)-1-methoxydodec-11-enyl]-5-methylidenefuran-2-one.
What is the SMILES notation for 3-[(1S)-1-methoxydodec-11-enyl]-5-methylidenefuran-2-one?
The canonical SMILES for 3-[(1S)-1-methoxydodec-11-enyl]-5-methylidenefuran-2-one is C=CCCCCCCCCC[C@H](OC)C1=CC(=C)OC1=O.
What is the InChIKey of 3-[(1S)-1-methoxydodec-11-enyl]-5-methylidenefuran-2-one?
The InChIKey is XIILEOHFUKMEBS-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H28O3/c1-4-5-6-7-8-9-10-11-12-13-17(20-3)16-14-15(2)21-18(16)19/h4,14,17H,1-2,5-13H2,3H3/t17-/m0/s1.
What are the key properties of 3-[(1S)-1-methoxydodec-11-enyl]-5-methylidenefuran-2-one?
3-[(1S)-1-methoxydodec-11-enyl]-5-methylidenefuran-2-one has a molecular weight of 292.42 g/mol, XLogP of 4.70, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-methoxydodec-11-enyl]-5-methylidenefuran-2-one is sourced from PubChem (CID 162989275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).